Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D*H | 2Πg |
hartrees | |
---|---|
Energy at 0K | -163.861376 |
Energy at 298.15K | -163.862575 |
HF Energy | -163.305209 |
Nuclear repulsion energy | 55.068143 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 1362 | 1302 | 0.00 | |||
2 | Σu | 1680 | 1605 | 285.18 | |||
3 | Πu | 620 | 592 | 4.18 | |||
3 | Πu | 513 | 490 | 12.23 |
B |
---|
0.43438 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
N2 | 0.000 | 0.000 | 1.177 |
N3 | 0.000 | 0.000 | -1.177 |
N1 | N2 | N3 | |
---|---|---|---|
N1 | 1.1772 | 1.1772 | N2 | 1.1772 | 2.3543 | N3 | 1.1772 | 2.3543 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | N1 | N3 | 180.000 |